4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde

C42H28N4O3 — CID 46214704

IUPAC4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2c(-c2c(OCc3cc(-c4nc5ccccc5[nH]4)cc(-c4nc5ccccc5[nH]4)c3)ccc3ccccc23)c1O
InChIInChI=1S/C42H28N4O3/c47-23-30-21-27-10-2-4-12-32(27)39(40(30)48)38-31-11-3-1-9-26(31)17-18-37(38)49-24-25-19-28(41-43-33-13-5-6-14-34(33)44-41)22-29(20-25)42-45-35-15-7-8-16-36(35)46-42/h1-23,48H,24H2,(H,43,44)(H,45,46)
InChIKeyMAXZWLVAHBQLQW-UHFFFAOYSA-N
MW636.71 g/mol
LogP9.84
Rot. Bonds7

About 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde

4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde (PubChem CID 46214704) has the molecular formula C42H28N4O3 and a molecular weight of 636.71 g/mol. Its IUPAC name is 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde
PubChem CID46214704
Molecular FormulaC42H28N4O3
Molecular Weight636.71 g/mol
Exact Mass636.22
IUPAC Name4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde
SMILESO=Cc1cc2ccccc2c(-c2c(OCc3cc(-c4nc5ccccc5[nH]4)cc(-c4nc5ccccc5[nH]4)c3)ccc3ccccc23)c1O
InChIInChI=1S/C42H28N4O3/c47-23-30-21-27-10-2-4-12-32(27)39(40(30)48)38-31-11-3-1-9-26(31)17-18-37(38)49-24-25-19-28(41-43-33-13-5-6-14-34(33)44-41)22-29(20-25)42-45-35-15-7-8-16-36(35)46-42/h1-23,48H,24H2,(H,43,44)(H,45,46)
InChIKeyMAXZWLVAHBQLQW-UHFFFAOYSA-N
XLogP9.84
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.71
LogP ≤ 59.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde?
The IUPAC name of 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde (CID 46214704) is 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde.
What is the SMILES notation for 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde?
The canonical SMILES for 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde is O=Cc1cc2ccccc2c(-c2c(OCc3cc(-c4nc5ccccc5[nH]4)cc(-c4nc5ccccc5[nH]4)c3)ccc3ccccc23)c1O.
What is the InChIKey of 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde?
The InChIKey is MAXZWLVAHBQLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N4O3/c47-23-30-21-27-10-2-4-12-32(27)39(40(30)48)38-31-11-3-1-9-26(31)17-18-37(38)49-24-25-19-28(41-43-33-13-5-6-14-34(33)44-41)22-29(20-25)42-45-35-15-7-8-16-36(35)46-42/h1-23,48H,24H2,(H,43,44)(H,45,46).
What are the key properties of 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde?
4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde has a molecular weight of 636.71 g/mol, XLogP of 9.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3,5-bis(1H-benzimidazol-2-yl)phenyl]methoxy]naphthalen-1-yl]-3-hydroxynaphthalene-2-carbaldehyde is sourced from PubChem (CID 46214704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).